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Structure paper

TitleStructure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Journal, issue, pagesBioorg. Med. Chem., Vol. 52, Page 116514-, Year 2021
Publish dateSep 1, 2021 (structure data deposition date)
AuthorsBessho, Y. / Akaki, T. / Hara, Y. / Yamakawa, M. / Obika, S. / Mori, G. / Ubukata, M. / Yasue, K. / Nakane, Y. / Terasako, Y. ...Bessho, Y. / Akaki, T. / Hara, Y. / Yamakawa, M. / Obika, S. / Mori, G. / Ubukata, M. / Yasue, K. / Nakane, Y. / Terasako, Y. / Orita, T. / Doi, S. / Iwanaga, T. / Fujishima, A. / Adachi, T. / Ueno, H. / Motomura, T.
External linksBioorg. Med. Chem. / Search PubMed
MethodsX-ray diffraction
Resolution1.89 - 2.6 Å
Structure data

PDB-7vbu:
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-7vbv:
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-7vbx:
Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-CL:
Unknown entry

ChemComp-ACT:
ACETATE ION

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM

ChemComp-6I4:
8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole

ChemComp-HOH:
WATER

ChemComp-67V:
methyl 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole-3-carboxylate

ChemComp-5ZP:
(3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE/INHIBITOR / PDHK / KINASE INHIBITORS / FRAGMENT SCREENING / PDK1 / PDK2 / PDK3 / PDK4 / TRANSFERASE-INHIBITOR complex

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